MMsINC Database Search


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MMsINC code: MMs03175085

Type: Neutral
Formula: C₂₇H₂₃NO

SMILES:

Oc1c(cc(cc1C)C(n1c2c(c3c1cccc3)cccc2)c1ccccc1)C

InChI:

InChI=1/C27H23NO/c1-18-16-21(17-19(2)27(18)29)26(20-10-4-3-5-11-20)28-24-14-8-6-12-22(24)23-13-7-9-15-25(23)28/h3-17,26,29H,1-2H3/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.309 kcal/mol

Physical Properties
Molecular Weight: 377.487 g/mol	logS: -6.91026	SlogP: 6.85014	Reactive groups: 0

Topological Properties
Globularity: 0.215194	Sterimol/B1: 2.24254	Sterimol/B2: 5.17601	Sterimol/B3: 6.59954
Sterimol/B4: 8.14557	Sterimol/L: 14.4146

Surface and Volume Properties
Accessible surface: 627.658	Positive charged surface: 360.978	Negative charged surface: 255.665	Volume: 387.25
Hydrophobic surface: 591.519	Hydrophilic surface: 36.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.